GENERAL INFO

Title: 000238633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -958.993677411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4096 -4.8388 -0.5099 4.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6591 -129.6758 -136.6221 1.0278 -1.4369 -0.9356

JOB |

Energies

Energy Value Units
SCF Done: -958.993634987 Eh
Zero-point correction 0.303273 Eh
Thermal correction to Energy 0.322523 Eh
Thermal correction to Enthalpy 0.323467 Eh
Thermal correction to Gibbs Free Energy 0.250853 Eh
Sum of electronic and zero-point Energies -958.690362 Eh
Sum of electronic and thermal Energies -958.671112 Eh
Sum of electronic and thermal Enthalpies -958.670168 Eh
Sum of electronic and thermal Free Energies -958.742782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5162 -4.8519 -0.1788 4.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7267 -130.1484 -136.4328 1.4956 -1.6662 -1.2849

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